2-[3-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
Formula:C21H15N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile |
| MolecularFormula | C21H15N3O2S |
| Smiles | N#CCn1c(cccc2)c2c(/C=C(/C(N2Cc3ccccc3)=O)\SC2=O)c1 |
| InChI | InChI=1S/C21H15N3O2S/c22-10-11-23-14-16(17-8-4-5-9-18(17)23)12-19-20(25)24(21(26)27-19)13-15-6-2-1-3-7-15/h1-9,12,14H,11,13H2 |
| InChIK | WIEIMUGRMFCHNN-UHFFFAOYSA-N |
| TotalMolweight | 373.435 |
| Molweight | 373.435 |
| MonoisotopicMass | 373.088497 |
| CLogP | 2.8342 |
| CLogS | -4.451 |
| H Acceptors | 5 |
| TotalSurfaceArea | 280.55 |
| Relative PSA | 0.24078 |
| PolarSurfaceArea | 91.4 |
| Druglikeness | 0.29471 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
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